LAMMPS (20 Nov 2019)

WARNING-WARNING-WARNING-WARNING-WARNING
This LAMMPS executable was compiled using C++98 compatibility.
Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
GNU C++ 4.8.5
WARNING-WARNING-WARNING-WARNING-WARNING

Reading data file ...
  orthogonal box = (10 -10 -15) to (30 20 10)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  118 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  18 = max dihedrals/atom
  scanning impropers ...
  4 = max impropers/atom
  reading bonds ...
  123 bonds
  reading angles ...
  221 angles
  reading dihedrals ...
  302 dihedrals
  reading impropers ...
  115 impropers
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0         
  special bond factors coul: 0          0          0         
  4 = max # of 1-2 neighbors
  10 = max # of 1-3 neighbors
  19 = max # of 1-4 neighbors
  22 = max # of special neighbors
  special bonds CPU = 0.000239905 secs
  read_data CPU = 0.0080783 secs
Read molecule mol1:
  31 atoms with max type 10
  30 bonds with max type 15
  53 angles with max type 29
  66 dihedrals with max type 39
  31 impropers with max type 5
Read molecule mol2:
  31 atoms with max type 10
  30 bonds with max type 17
  55 angles with max type 36
  75 dihedrals with max type 51
  34 impropers with max type 5
Read molecule mol3:
  31 atoms with max type 11
  30 bonds with max type 18
  53 angles with max type 37
  72 dihedrals with max type 53
  31 impropers with max type 5
Read molecule mol4:
  42 atoms with max type 11
  41 bonds with max type 18
  73 angles with max type 41
  96 dihedrals with max type 54
  43 impropers with max type 5
Read molecule mol5:
  42 atoms with max type 11
  41 bonds with max type 18
  75 angles with max type 37
  108 dihedrals with max type 53
  46 impropers with max type 5
Read molecule mol6:
  42 atoms with max type 11
  41 bonds with max type 19
  73 angles with max type 50
  102 dihedrals with max type 66
  43 impropers with max type 22
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp_REACT defined
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 4 6 5
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/class2, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) fix bond/react, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes
Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] 
       0          300            0            0            0            0 
      50    391.52956            1            0            0            0 
     100    475.26826            1            1            0            0 
     150    605.26215            1            1            1            0 
     200     545.7485            1            1            1            0 
     250    461.64929            1            1            1            1 
     300    452.10611            1            1            1            1 
     350    379.61671            1            1            1            1 
     400    331.22444            1            1            1            1 
     450    275.63969            1            1            1            1 
     500    316.63407            1            1            1            1 
     550    261.39841            1            1            1            1 
     600    313.70928            1            1            1            1 
     650    294.24011            1            1            1            1 
     700    285.81736            1            1            1            1 
     750    340.37496            1            1            1            1 
     800     333.2496            1            1            1            1 
     850    307.40826            1            1            1            1 
     900    304.68718            1            1            1            1 
     950     328.0289            1            1            1            1 
    1000    290.22808            1            1            1            1 
    1050    272.78518            1            1            1            1 
    1100    291.30546            1            1            1            1 
    1150    320.33992            1            1            1            1 
    1200    330.57057            1            1            1            1 
    1250    300.51008            1            1            1            1 
    1300     293.6209            1            1            1            1 
    1350    324.36604            1            1            1            1 
    1400    331.15408            1            1            1            1 
    1450    302.23396            1            1            1            1 
    1500    297.55562            1            1            1            1 
    1550     277.3187            1            1            1            1 
    1600    289.66052            1            1            1            1 
    1650    281.85404            1            1            1            1 
    1700     293.4999            1            1            1            1 
    1750    306.21866            1            1            1            1 
    1800    283.22695            1            1            1            1 
    1850    295.10472            1            1            1            1 
    1900    317.38431            1            1            1            1 
    1950    305.14824            1            1            1            1 
    2000    289.00909            1            1            1            1 
Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms

Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.02002    | 0.030617   | 0.053133   |   7.7 |  4.44
Bond    | 0.10356    | 0.18908    | 0.22691    |  11.6 | 27.44
Neigh   | 0.16721    | 0.17002    | 0.17247    |   0.5 | 24.67
Comm    | 0.057286   | 0.12002    | 0.21612    |  17.0 | 17.42
Output  | 0.00028991 | 0.00034121 | 0.00049323 |   0.0 |  0.05
Modify  | 0.17626    | 0.17675    | 0.17721    |   0.1 | 25.65
Other   |            | 0.002287   |            |       |  0.33

Nlocal:    29.5 ave 41 max 18 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    306 ave 349 max 269 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:    1084.5 ave 2154 max 397 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 4338
Ave neighs/atom = 36.7627
Ave special neighs/atom = 10.5763
Neighbor list builds = 2000
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:01
